Richard Needs: Publications

    1. Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)
      Yurika Yamada, Yukiumi Kita, Masanori Tachikawa, Mike D. Towler, and Richard J. Needs
      Eur. Phys. J. D 68, 63 (2014)

    2. Compression algorithm for multi-determinant wave functions
      Gihan L. Weerasinghe, Pablo Lopez Rios, and Richard J. Needs
      Phys. Rev. E 89, 023304 (2014)

    3. Electron-Phonon Coupling and the Metalization of Solid Helium at Terapascal Pressures
      Bartomeu Monserrat, N. D. Drummond, Chris J. Pickard, and R. J. Needs
      Phys. Rev. Lett. 112, 055504 (2014)

    4. Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires
      Alston J. Misquitta, Ryo Maezono, Neil D. Drummond, Anthony J. Stone, and Richard J. Needs
      Phys. Rev. B 89, 045140 (2014)

    5. Quantum Monte Carlo studies of 13-atom simple metallic clusters
      C.R. Hsing, P. Lopez Rios, R.J. Needs, and C.M. Wei
      Phys. Rev. B 88, 165412 (2013)

    6. Stable all-nitrogen metallic salt at terapascal pressures
      Jian Sun, Miguel Martinez-Canales, Dennis D. Klug, Chris J. Pickard, and Richard J. Needs
      Phys. Rev. Lett. 111, 175502 (2013)

    7. Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
      G.G. Spink, R.J. Needs and N.D. Drummond
      Phys. Rev. B 88, 085121 (2013)

    8. Quantum Monte Carlo calculation of the Fermi liquid parameters of the two-dimensional homogeneous electron gas
      N.D. Drummond and R.J. Needs
      Phys. Rev. B 88, 035133 (2013)

    9. Quantum simulation of low-temperature metallic liquid hydrogen
      Ji Chen, Xin-Zheng Li, Qianfan Zhang, Matthew I. J. Probert, Chris J. Pickard, Richard J. Needs, Angelos Michaelides, and Enge Wang
      Nature Communications 4, 2064 (2013)

    10. Pseudopotentials for correlated electron systems
      J.R. Trail and R.J. Needs
      J. Chem. Phys. 139, 014101 (2013)

    11. Decomposition and terapascal phases of water ice
      C.J. Pickard, M. Martinez-Canales, and R.J. Needs
      Phys. Rev. Lett. 110, 245701 (2013)

    12. Excitons and biexcitons in symmetric electron-hole bilayers
      Ryo Maezono, Pablo Lopez Rios, Tetsuo Ogawa, and R.J. Needs
      Phys. Rev. Lett. 110, 216407 (2013)

    13. Lithiation of silicon anodes via lithium Zintl-defect complexes
      A.J. Morris, R.J. Needs, E. Salager, C.P. Grey, and C.J. Pickard
      Phys. Rev. B 87, 174108 (2013)

    14. Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress
      Bartomeu Monserrat, N.D. Drummond, and R.J. Needs
      Phys. Rev. B 87, 144302 (2013)

    15. Diffusion quantum Monte Carlo calculation of the quasiparticle effective mass of the two-dimensional homogeneous electron gas
      N.D. Drummond and R.J. Needs
      Phys. Rev. B 87, 045131 (2013)

    16. Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
      Xin-Zheng Li, Brent Walker, Matthew I. J. Probert, Chris J. Pickard, Richard J. Needs, and Angelos Michaelides
      J. Phys.: Condensed Matter 23, 085402 (2013)

    17. Framework for constructing generic Jastrow correlation factors
      P. Lopez Rios, P. Seth, N.D. Drummond, and R.J. Needs
      Phys. Rev. E 86, 036703 (2012)

    18. High-pressure ionic and molecular phases of ammonia within density functional theory
      G.I.G. Griffiths, R.J. Needs, and C.J. Pickard
      Phys. Rev. B 86, 144102 (2012)

    19. Phase stability and superconductivity of strontium under pressure
      D.Y. Kim, P. Srepusharawoot, C.J. Pickard, R.J. Needs, T. Bovornratanaraks, R. Ahuja, and U. Pinsook
      Appl. Phys. Lett. 101, 052604 (2012)

    20. High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory
      G.I.G. Griffiths, A.J. Misquitta, A.D. Fortes, C.J. Pickard, and R.J. Needs
      J. Chem. Phys. 137, 064506 (2012)

    21. Density functional theory study of phase IV of solid hydrogen
      C.J. Pickard, M. Martinez-Canales, and R.J. Needs
      Phys. Rev. B 85, 214114 (2012)

    22. Crystal Structure of Ammonia Dihydrate II
      G.I.G. Griffiths, A.D. Fortes, C.J. Pickard, and R.J. Needs
      J. Chem. Phys. 136, 174512 (2012)

    23. Thermodynamically stable phases of carbon at multiterapascal pressures
      M. Martinez-Canales, C.J. Pickard, and R.J. Needs
      Phys. Rev. Lett. 108, 045704 (2012)

    24. Persistence and eventual demise of oxygen molecules at terapascal pressures
      J. Sun, M. Martinez-Canales, D.D. Klug, C.J. Pickard, and R.J. Needs
      Phys. Rev. Lett. 108, 045503 (2012)

    25. Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction
      A.J. Morris, C.P. Grey, R.J. Needs, and C.J. Pickard
      Phys. Rev. B 84, 224106 (2011)

    26. Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
      D.A. Bardwell, C.S. Adjiman, Y.A. Arnautova, E. Bartashevich, S.X.M. Boerrigter, D.E. Braun, A.J. Cruz-Cabeza, G.M. Day, R.G. Della Valle, G. R. Desiraju, B.P. van Eijck, J.C. Facelli, M.B. Ferraro, D. Grillo, M. Habgood, D.W.M. Hofmann, F. Hofmann, K.V. Jovan Jose, P.G. Karamertzanis, A.V. Kazantsev, J. Kendrick, L.N. Kuleshova, F.J.J. Leusen, A.V. Maleev, A.J. Misquitta, S. Mohamed, R.J. Needs, M.A. Neumann, D. Nikylov, A.M. Orendt, R. Pal, C.C. Pantelides, C.J. Pickard, L.S. Price, S.L. Price, H.A. Scheraga, J. van de Streek, T.S. Thakur, S. Tiwari, E. Venuti, and I.K. Zhitkov
      Acta Crystallographica B 67, 535 (2011)

    27. Computational searches for iron carbide in the Earth's inner core
      G.L. Weerasinghe, R.J. Needs, and C.J. Pickard
      Phys. Rev. B 84, 174110 (2011)

    28. Quantum Monte Carlo study of a positron in an electron gas
      N.D. Drummond, P. Lopez Rios, R.J. Needs, and C.J. Pickard
      Phys. Rev. Lett. 107, 207402 (2011)

    29. Theoretical investigation of xenon-hydrogen solids under pressure using ab-initio DFT and GW calculations
      T. Kaewmaraya, D.Y. Kim, S. Lebegue, C.J. Pickard, R.J. Needs, and R. Ahuja
      Phys. Rev. B 84, 092101 (2011)

    30. Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen
      D.Y. Kim, R.H. Scheicher, C.J. Pickard, R.J. Needs, and R. Ahuja
      Phys. Rev. Lett. 107, 117002 (2011)

    31. Predicted pressure-induced s-band ferromagnetism in alkali metals
      C.J. Pickard and R.J. Needs
      Phys. Rev. Lett. 107, 087201 (2011)

    32. Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides
      Y. Kita, R. Maezono, M. Tachikawa, M.D. Towler, and R.J. Needs
      J. Chem. Phys. 135, 054108 (2011)

    33. Quantum Monte Carlo calculation of the zero-temperature phase diagram of the two-component fermionic hard-core gas in two dimensions
      N.D. Drummond, N.R. Cooper, R.J. Needs, and G.V. Shlyapnikov
      Phys. Rev. B 83, 195429 (2011)

    34. Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure
      J. Sun, D.D. Klug, C.J. Pickard, and R.J. Needs
      Phys. Rev. Lett. 106, 145502 (2011)

    35. Theoretical study of pressure-driven phase transitions in HgSe and HgTe
      S. Radescu, A. Mujica, J. Lopez-Solano, and R.J. Needs
      Phys. Rev. B 83, 094107 (2011)

    36. Quantum Monte Carlo study of the first-row atoms and ions
      P. Seth, P. Lopez Rios, and R.J. Needs
      J. Chem. Phys. 134, 084105 (2011)

    37. Ab initio Random Structure Searching
      C.J. Pickard and R.J. Needs
      J. Phys.: Condensed Matter 23, 053201 (2011)

    38. Diamond to beta-tin phase transition in Si within diffusion quantum Monte Carlo
      R. Maezono, N.D. Drummond, A. Ma, and R.J. Needs
      Phys. Rev. B 82, 184108 (2010)

    39. Doping-driven magnetic instabilities and quantum criticality of NbFe2
      D.A. Tompsett, R.J. Needs, F.M. Grosche, and G.G. Lonzarich
      Phys. Rev. B 82, 155137 (2010)

    40. A variational Monte Carlo study of positronic compounds using inhomogeneous backflow transformations
      Y. Kita, M. Tachikawa, N.D. Drummond, and R.J. Needs
      Chem. Lett. 39, 1136 (2010)

    41. Aluminium at terapascal pressures
      C.J. Pickard and R.J. Needs
      Nature Materials 9, 624 (2010)

    42. First-principles method for impurities in quantum fluids: Positron in an electron gas
      N.D. Drummond, P. Lopez Rios, C.J. Pickard and R.J. Needs
      Phys. Rev. B 82, 035107 (2010)

    43. Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica
      K.P. Driver, R.E. Cohen, Z. Wu, B. Militzer, P. Lopez Rios, M.D. Towler, R.J. Needs and J.W. Wilkins
      Proc. Natl. Acad. Sci. USA 107, 9519 (2010)

    44. Fundamental high-pressure scale from all-electron quantum Monte Carlo calculations
      K.P. Esler, R.E. Cohen, B. Militzer, J. Kim, R.J. Needs and M.D. Towler
      Phys. Rev. Lett. 104, 185702 (2010)

    45. Ultracold atoms at unitarity within quantum Monte Carlo
      A.J. Morris, P. Lopez Rios and R.J. Needs
      Phys. Rev. A 81, 033619 (2010)

    46. Methods for calculating forces within quantum Monte Carlo
      A. Badinski, P.D. Haynes, J.R. Trail, and R.J. Needs
      J. Phys.: Condensed Matter 22, 074202 (2010)

    47. Benchmark ab initio quantum Monte Carlo calculations on small molecules using Slater and Gaussian basis sets
      N. Nemec, M.D. Towler and R.J. Needs
      J. Chem. Phys. 132, 034111 (2010)

    48. Hypothetical low-energy chiral framework structure of group 14 elements
      C.J. Pickard and R.J. Needs
      Phys. Rev. B 81, 014106 (2010)

    49. Continuum variational and diffusion quantum Monte Carlo calculations
      R.J. Needs, M.D. Towler, N.D. Drummond and P. Lopez Rios
      J. Phys.: Condensed Matter 22, 023201 (2010)

    50. Quantum Monte Carlo Calculation of the Energy Band and Quasiparticle Effective Mass of the Two-Dimensional Fermi Fluid
      N.D. Drummond and R.J. Needs
      Phys. Rev. B 80, 245104 (2009)

    51. Post-cotunnite phase of TeO2 obtained from first-principles density-functional theory methods with random-structure searching
      G.I.G. Griffiths, R.J. Needs, and C.J. Pickard
      Phys. Rev. B 80, 184115 (2009)

    52. Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches
      A.J. Morris, C.J. Pickard, and R.J. Needs
      Phys. Rev. B 80, 144112 (2009)

    53. Soft-phonon instability in zincblende HgSe and HgTe under moderate pressure: Ab initio pseudopotential calculations
      S. Radescu, A. Mujica, and R.J. Needs
      Phys. Rev. B 80, 144110 (2009)

    54. Stable phases of iron at terapascal pressures
      C.J. Pickard, and R.J. Needs
      J. Phys.: Condensed Matter 21, 452205 (2009)

    55. Equation of state and phase transition of deuterated ammonia monohydrate (ND3┬ĚD2O) measured by high-resolution neutron powder diffraction up to 500 MPa
      A.D. Fortes, E. Suard, M.-H. Lemee-Cailleau, C.J. Pickard, and R.J. Needs
      J. Chem. Phys. 131, 154503 (2009)

    56. Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule
      Y. Kita, R. Maezono, M. Tachikawa, M. Towler, and R.J. Needs
      J. Chem. Phys. 131, 134310 (2009)

    57. Crystal structure of ammonia monohydrate II
      A.D. Fortes, E. Suard, M.-H. Lemee-Cailleau, C.J. Pickard, and R.J. Needs
      J. Am. Chem. Soc. 131, 13508 (2009)

    58. Quantum Monte Carlo studies of covalent and metallic clusters: Accuracy of density functional approximations
      C.R. Hsing, C.M. Wei, N.D. Drummond, and R.J. Needs
      Phys. Rev. B 79, 245401 (2009)

    59. Dense low-coordination phases of lithium
      C.J. Pickard and R.J. Needs
      Phys. Rev. Lett. 102, 146401 (2009)

    60. High-Pressure Phases of Nitrogen
      C.J. Pickard and R.J. Needs
      Phys. Rev. Lett. 102, 125702 (2009)

    61. Phase Diagram of the Low-Density Two-Dimensional Homogeneous Electron Gas
      N.D. Drummond and R.J. Needs
      Phys. Rev. Lett. 102, 126402 (2009)

    62. Exciton-exciton interaction and biexciton formation in bilayer systems
      R.M. Lee, N.D. Drummond, and R.J. Needs
      Phys. Rev. B 79, 125308 (2009)

    63. Quantum Monte Carlo study of the ground state of the two-dimensional Fermi fluid
      N.D. Drummond and R.J. Needs
      Phys. Rev. B 79, 085414 (2009)

    64. Structures at high pressure from random searching
      C.J. Pickard and R.J. Needs
      Physica Status Solidi (b) 246, 536 (2009)

    65. Energy derivatives in quantum Monte Carlo involving the zero-variance property
      A. Badinski, J.R. Trail, and R.J. Needs
      J. Chem. Phys. 129, 224101 (2008)

    66. Hydrogen/silicon complexes in silicon from computational searches
      A.J. Morris, C.J. Pickard, and R.J. Needs
      Phys. Rev. B 78, 184102 (2008)

    67. Highly compressed ammonia forms an ionic crystal
      C.J. Pickard and R.J. Needs
      Nature Materials 7, 775 (2008)

    68. Finite-size errors in continuum quantum Monte Carlo calculations
      N.D. Drummond, R.J. Needs, A. Sorouri, and W.M.C. Foulkes
      Phys. Rev. B 78, 125106 (2008)

    69. Quantum Monte Carlo study of porphyrin transition metal complexes
      Jun Koseki, Ryo Maezono, Masanori Tachikawa, M.D. Towler, and R.J. Needs
      J. Chem. Phys. 129, 085103 (2008)

    70. Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
      A. Badinski and R.J. Needs
      Phys. Rev. B 78, 035134 (2008)

    71. Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations
      J.R. Trail and R.J. Needs
      J. Chem. Phys. 128, 204103 (2008)

    72. Nodal Pulay Terms for Accurate Diffusion Quantum Monte Carlo Forces
      A. Badinski, P.D. Haynes, and R.J. Needs
      Phys. Rev. B 77, 085111 (2008)

    73. When is H2O not water?
      C.J. Pickard and R.J. Needs
      J. Chem. Phys. 127, 244503 (2007)

    74. Metallization of aluminum hydride at high pressures: A first-principles study
      C.J. Pickard and R.J. Needs
      Phys. Rev. B 76, 144114 (2007)

    75. van der Waals Interactions between Thin Metallic Wires and Layers
      N.D. Drummond and R.J. Needs
      Phys. Rev. Lett. 99, 166401 (2007)

    76. Dissociation energy of the water dimer from Quantum Monte Carlo calculations
      I.G. Gurtubay and R.J. Needs
      J. Chem. Phys. 127, 124306 (2007)

    77. Accurate forces in Quantum Monte Carlo calculations with nonlocal pseudopotentials
      A. Badinski and R.J. Needs
      Phys. Rev. E 76, 036707 (2007)

    78. Energies of the first row atoms from quantum Monte Carlo
      M.D. Brown, J.R. Trail, P. Lopez Rios, and R.J. Needs
      J. Chem. Phys. 126, 064301 (2007)

    79. Structure of phase III of hydrogen
      C.J. Pickard and R.J. Needs
      Nature Physics 3, 473 (2007)

    80. Fragmentation method combined with Quantum Monte Carlo calculations
      Ryo Maezono, Hirofumi Watanabe, Shigenori Tanaka, M.D. Towler, and R.J. Needs
      Journal of the Physical Society of Japan 76, 064301 (2007)

    81. Graphite intercalation compounds under pressure
      Gabor Csanyi, Chris J. Pickard, B.D. Simons, and R.J. Needs
      Phys. Rev. B 75, 085432 (2007)

    82. Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations
      Ryo Maezono, A. Ma, M.D. Towler, and R.J. Needs
      Phys. Rev. Lett. 98, 025701 (2007)

    83. DMC Study of the Optoelectronic Properties of Diamondoids
      N. Drummond, A. Williamson, R.J. Needs, and G. Galli
      Mater. Res. Soc. Symp. Proc. 958, 0958-L09-04 (2007)

    84. Inhomogeneous backflow transformations in Quantum Monte Carlo
      P. Lopez Rios, A. Ma, N.D. Drummond, M.D. Towler, and R.J. Needs
      Phys. Rev. E 74, 066701 (2006)

    85. Quantum Monte Carlo calculations of the dissociation energy of the water dimer
      N.A. Benedek, I.K. Snook, M.D. Towler, and R.J. Needs
      J. Chem. Phys. 125, 104302 (2006)

    86. High-pressure phases of silane
      C.J. Pickard and R.J. Needs
      Phys. Rev. Lett. 97, 045504 (2006)

    87. Quantum Monte Carlo study of the Ne atom and the Ne+ ion
      N.D. Drummond, P. Lopez Rios, A. Ma, J.R. Trail, G. Spink, M.D. Towler, and R.J. Needs
      J. Chem. Phys. 124, 224104 (2006)

    88. Quantum Monte Carlo, Density-Functional Theory, and Pair-Potential Studies of Solid Neon
      N.D. Drummond and R.J. Needs
      Phys. Rev. B 73, 024107 (2006)

    89. Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers
      I.G. Gurtubay, N.D. Drummond, M.D. Towler, and R.J. Needs
      J. Chem. Phys. 124, 024318 (2006)

    90. Quantum Monte Carlo Techniques and Defects in Semiconductors
      R.J. Needs
      in "Theory of Defects in Semiconductors" (Springer Verlag, Berlin, Heidelberg) Eds. D.A. Drabold and S.K. Estreicher, Topics Appl. Physics 104, 141 (2006)

    91. Variance-minimization scheme for optimizing Jastrow factors
      N.D. Drummond and R.J. Needs
      Phys. Rev. B 72, 085124 (2005)

    92. Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
      D. Alfè, M. Alfredsson, J. Brodholt, M.J. Gillan, M.D. Towler, and R.J. Needs
      Phys. Rev. B 72, 014114 (2005)

    93. All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
      A. Ma, N.D. Drummond, M.D. Towler, and R.J. Needs
      Phys. Rev. E 71, 066704 (2005)

    94. Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study
      N.D. Drummond, A.J. Williamson, R.J. Needs, and G. Galli
      Phys. Rev. Lett. 95, 096801 (2005)

    95. Scheme for adding electron-nucleus cusps to Gaussian orbitals
      A. Ma, M.D. Towler, N.D. Drummond, and R.J. Needs
      J. Chem. Phys. 122, 224322 (2005)

    96. Smooth Relativistic Hartree-Fock Pseudopotentials for H to Ba and Lu to Hg
      J.R. Trail and R.J. Needs
      J. Chem. Phys. 122, 174109 (2005)

    97. Norm-Conserving Hartree-Fock Pseudopotentials and their Asymptotic Behaviour
      J.R. Trail and R.J. Needs
      J. Chem. Phys. 122, 014112 (2005)

    98. Exciton and biexciton energies in bilayer systems
      M.Y.J. Tan, N.D. Drummond and R.J. Needs
      Phys. Rev. B 71, 033303 (2005)

    99. Jastrow correlation factor for atoms, molecules, and solids
      N.D. Drummond, M.D. Towler, and R.J. Needs
      Phys. Rev. B 70, 235119 (2004)

    100. Diamond and beta-tin structures of Si studied with quantum Monte Carlo calculations
      D. Alfè, M.J. Gillan, M.D. Towler, and R.J. Needs
      Phys. Rev. B 70, 214102 (2004)

    101. Interpretation of Hund's multiplicity rule for the carbon atom
      Kenta Hongo, Ryo Maezono, Yoshiyuki Kawazoe, Hiroshi Yasuhara, M.D. Towler, and R.J. Needs
      J. Chem. Phys. 121, 7144 (2004)

    102. Structural relaxations in electronically excited poly(para-phenylene)
      Emilio Artacho, M. Rohlfing, M. Cote, P.D. Haynes, R.J. Needs, and C. Molteni
      Phys. Rev. Lett. 93, 116401 (2004)

    103. Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
      N.D. Drummond, Z. Radnai, J.R. Trail, M.D. Towler, and R.J. Needs
      Phys. Rev. B 69, 085116 (2004)

    104. Spectral Moments in the Homogeneous Electron Gas
      M. Vogt, R. Zimmermann, and R.J. Needs
      Phys. Rev. B 69, 045113 (2004)

    105. Free energy calculations of intrinsic point defects in silicon
      Omar Al-Mushadani and R.J. Needs
      Phys. Rev. B 68, 235205 (2003)

    106. Quantum Monte Carlo study of the optical and diffusive properties of the vacancy defect in diamond
      R.Q. Hood, P.R.C. Kent, R.J. Needs, and P.R. Briddon
      Phys. Rev. Lett. 91, 076403 (2003)

    107. Stability and aromaticity of BiNi rings and fullerenes
      Jon M. Matxain, Jesus M. Ugalde, M.D. Towler, and R.J. Needs
      J. Phys. Chem. A 107, 10004 (2003)

    108. Quantum Monte Carlo investigations of density functional theory of the strongly inhomogeneous electron gas
      M. Nekovee, W.M.C. Foulkes, and R.J. Needs
      Phys. Rev. B 68, 235108 (2003)

    109. Quantum Monte Carlo study of sodium
      Ryo Maezono, M.D. Towler, Y. Lee, R.J. Needs
      Phys. Rev. B 68, 165103 (2003)

    110. Unrestricted Hartree-Fock Theory of Wigner Crystals
      J.R. Trail, M.D. Towler, and R.J. Needs
      Phys. Rev. B 68, 045107 (2003)

    111. High pressure phases of group IVa, IIIa-Va, and IIb-VIa compounds
      A. Mujica, A. Rubio, A. Munoz, and R.J. Needs
      Rev. Mod. Phys. 75, 863 (2003)

    112. Core-Polarization Potentials for Si and Ti
      Y. Lee and R.J. Needs
      Phys. Rev. B 67, 035121 (2003)

    113. Quantum Monte Carlo Studies of Density Functional Theory
      M. Nekovee, W.M.C. Foulkes, and R.J. Needs

      Mathematics and Computers in Simulation 62, 463 (2003)

    114. The diffusion quantum Monte Carlo method: designing trial wave functions for NiO
      R.J. Needs and M.D. Towler
      Int. J. Mod. Phys. B 17, 5425 (2003)

    115. Quantum Monte Carlo Calculations of the Pair Correlation Functions of Jellium
      W.K. Leung and R.J. Needs
      in "Computational Methods in Engineering and Science",
      Proceedings of the Ninth International Conference on Enhancement and Promotion of Computational Methods in Engineering and Science,
      Macao 2003, Eds. V.P. Iu, L. N. Lamas, Y.-P. Li, and K.M. Mok, p. 829-832 (Swets and Zeitlinger, Lisse) 2003

    116. Quantum Monte Carlo Study of the Relativistic Spin-Polarized Jellium
      W.K. Leung and R.J. Needs
      in "Computational Methods in Engineering and Science",
      Proceedings of the Ninth International Conference on Enhancement and Promotion of Computational Methods in Engineering and Science,
      Macao 2003, Eds. V.P. Iu, L.N. Lamas, Y.-P. Li, and K.M. Mok, p. 833-838 (Swets and Zeitlinger, Lisse) 2003

    117. The CASINO program: quantum Monte Carlo in molecular quantum chemistry and condensed matter physics
      M.D. Towler and R.J. Needs
      Quantum Monte Carlo: Recent Advances and Common Problems in Condensed Matter and Field Theory (ETS, Pisa), p. 129 (2002)

    118. Quantum Monte Carlo Calculations for Excited Electronic States
      R.J. Needs, A.R. Porter, and M.D. Towler
      Recent advances in quantum Monte Carlo Methods, Part II,
      Eds. W.A. Lester, Jr., S.M. Rothstein, and S. Tanaka, p. 143 (World Scientific, Singapore) 2002

    119. High-pressure behaviour of Si and Ge: A theoretical study
      A. Mujica, S. Radescu, A. Munoz, and R.J. Needs
      High Pressure Research 22, 455 (2002)

    120. Theoretical description of high-pressure phases of semiconductors
      R.J. Needs and A. Mujica
      High Pressure Research 22, 421 (2002)

    121. Electronic structure of p-type conducting transparent oxides
      J. Robertson, P.W. Peacock, M.D. Towler, and R.J. Needs
      Thin Solid Films 411, 96 (2002)

    122. Quantum Monte Carlo Calculations for Ground and Excited States
      R.J. Needs, P.R.C. Kent, A.R. Porter, M.D. Towler, and G. Rajagopal
      Int. J. Quant. Chem. 86, 218 (2002)

    123. Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas
      M. Nekovee, W.M.C. Foulkes, and R.J. Needs
      Phys. Rev. Lett. 87, 036401 (2001)

    124. Excitons in Small Hydrogenated Si Clusters
      A.R. Porter, M.D. Towler, and R.J. Needs
      Phys. Rev. B 64, 035320 (2001)

    125. Excitons in T-shaped quantum wires
      M.H. Szymanska, P.B. Littlewood, and R.J. Needs
      Phys. Rev. B 63, 205317 (2001)

    126. Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane
      A.R. Porter, O.K. Al-Mushadani, M.D. Towler, and R.J. Needs
      J. Chem. Phys. 114, 7795 (2001)

    127. Inhomogeneous Random Phase Approximation and Many-Electron Trial Wave Functions
      R. Gaudoin, M. Nekovee, W.M.C. Foulkes, R.J. Needs, and G. Rajagopal
      Phys. Rev. B 63, 115115 (2001)

    128. High-pressure phases of germanium
      A. Mujica, S. Radescu, A. Munoz, and R.J. Needs
      J. Phys.: Condensed Matter 13, 35 (2001)

    129. Quantum Monte Carlo simulations of Solids
      W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal
      Rev. Mod. Phys. 73, 33 (2001)

    130. Comparative study of novel structures in silicon and germanium
      A. Mujica, S. Radescu, A. Munoz, and R.J. Needs
      Physica Status Solidi (b) 223, 379 (2001)

    131. Carbon clusters near the crossover to fullerene stability
      P.R.C. Kent, M.D. Towler, R.J. Needs, and G. Rajagopal
      Phys. Rev. B 62, 15394 (2000)

    132. Pseudopotentials for Correlated-Electron Calculations
      Y. Lee, P.R.C. Kent, M.D. Towler, R.J. Needs, and G. Rajagopal
      Phys. Rev. B 62, 13347 (2000)

    133. Minimum principles and level splitting in quantum Monte Carlo excitation energies: application to diamond
      M.D. Towler, Randolph Q. Hood, and R.J. Needs
      Phys. Rev. B 62, 2330 (2000)

    134. Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]
      K.C. Huang, R.J. Needs, and G. Rajagopal
      J. Chem. Phys. 112, 4419 (2000)

    135. First-principles calculations of self-interstitial defect structures and diffusion paths in silicon
      R.J. Needs
      J. Phys.: Condensed Matter 11, 10437 (1999)

    136. Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters
      A.R. Porter, M.D. Towler, and R.J. Needs
      Phys. Rev. B 60, 13534 (1999)

    137. Calculations of Silicon Self-Interstitial Defects
      W.-K. Leung, R.J. Needs, G. Rajagopal, S. Itoh, and S. Ihara
      Phys. Rev. Lett. 83, 2351 (1999)

    138. Symmetry Constraints and Diffusion Quantum Monte Carlo Calculations of Excited-State Energies
      W.M.C. Foulkes, R.Q. Hood, and R.J. Needs
      Phys. Rev. B 60, 4558 (1999)

    139. Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions
      P.R.C. Kent, R.J. Needs, and G. Rajagopal
      Phys. Rev. B 59, 12344 (1999)

    140. Finite size errors in quantum many-body simulations of extended systems
      P.R.C. Kent, R.Q. Hood, A.J. Williamson, R.J. Needs, W.M.C. Foulkes, and G. Rajagopal
      Phys. Rev. B 59, 1917 (1999)

    141. AlX (X = As, P, Sb) compounds under pressure
      A. Mujica, P. Rodriguez-Hernandez, S. Radescu, R.J. Needs, and A. Munoz
      Physica Status Solidi (b) 211, 39 (1999)

    142. High-pressure cinnabar-like phases in III-V compounds
      A. Mujica, A. Munoz, S. Radescu, and R.J. Needs
      Physica Status Solidi (b) 211, 345 (1999)

    143. A quantum Monte Carlo approach to the adiabatic connection method
      M. Nekovee, W.M.C. Foulkes, A.J. Williamson, G Rajagopal, and R.J. Needs
      Advances in Quantum Chemistry 33, 189 (1999)

    144. Dynamic image potential at an Al(111) surface
      I.D. White, R.W. Godby, M.M. Rieger, and R.J. Needs
      Phys. Rev. Lett. 80, 4265 (1998)

    145. Diffusion quantum Monte Carlo calculations of the excited states of silicon
      A.J. Williamson, R.Q. Hood, R.J. Needs, and G. Rajagopal
      Phys. Rev. B 57, 12140 (1998)

    146. Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon
      P.R.C. Kent, R.Q. Hood, M.D. Towler, R.J. Needs, and G. Rajagopal
      Phys. Rev. B 57, 15293 (1998)

    147. Theoretical study of the cinnabar phases in GaAs and GaP
      A. Mujica, A. Munoz and R.J. Needs
      Phys. Rev. B 57, 1344 (1998)

    148. Exchange and correlation in silicon
      R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal, and R.J. Needs
      Phys. Rev. B 57, 8972 (1998)

    149. Quantum Monte Carlo Simulations of Real Solids
      W.M.C. Foulkes, M. Nekovee, R.L. Gaudoin, M.L. Stedman, R.J. Needs, R.Q. Hood,
      G. Rajagopal, M.D. Towler, P.R.C. Kent, Y. Lee, W.-K. Leung, A.R. Porter, and S.J. Breuer,
      "High Performance Computing", edited by R.J. Allan, M.F. Guest, A.D. Simpson, D.S. Henty,
      and D.A. Nicole (Plenum) 1998

    150. Theoretical study of the high pressure phase stability of GaP, InP, and InAs
      A. Mujica and R.J. Needs
      Phys. Rev. B 55, 9659 (1997)

    151. First-principles calculations of the adsorbate-induced surface stress of K/Al(111) (r3xr3)R30
      R.J. Needs and G. Rajagopal
      Surf. Sci. 372, 179 (1997)

    152. Quantum Monte Carlo investigation of exchange and correlation in Silicon
      R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal, R.J. Needs, and W.M.C. Foulkes
      Phys. Rev. Lett. 78, 3350 (1997)

    153. Elimination of Coulomb finite size effects in quantum many-body simulations
      A.J. Williamson, G. Rajagopal, R.J. Needs, L.M. Fraser, W.M.C. Foulkes, Y. Wang, and M.-Y. Chou
      Phys. Rev. B 55 (Rapid Communications), 4851 (1997)

    154. Finite size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems
      with periodic boundary conditions

      L.M. Fraser, W.M.C. Foulkes, G. Rajagopal, R.J. Needs, S.D. Kenny, and A.J. Williamson
      Phys. Rev. B 53, 1814 (1996)

    155. The Cmcm structure and the high pressure phase stability of III-V and II-VI compounds
      A. Mujica, A. Munoz, and R.J. Needs
      Proceedings of the 23rd International Conference on the Physics of Semiconductors, Berlin (1996)

    156. The Cmcm structure as a stable phase of binary compounds: application to GaAs-II
      A. Mujica and R.J. Needs
      J. Phys.:Condensed Matter 8, L237 (1996)

    157. High pressure phase stability in III-V and II-VI binary compounds and the Cmcm phase: a theoretical study
      A. Mujica, R.J. Needs, and A. Munoz
      Physica Status Solidi (B) 198, 461 (1996)

    158. Comparison of the calculated and observed Fermi surfaces of Sr2RuO4
      G.J. McMullan, M.P. Ray, and R.J. Needs
      Physica B 223 and 224, 529 (1996)

    159. Quantum Monte Carlo studies of electronic systems
      R.J. Needs, G. Rajagopal, A.J. Williamson, L.M. Fraser, S.D. Kenny, W.M.C. Foulkes, A.J. James, and P. Maccallum
      Journal of Korean Physical Society 29, No.SS, 116 (1996)

    160. Quantum Monte Carlo calculations of the energy of the relativistic homogeneous electron gas
      S.D. Kenny, G. Rajagopal, R.J. Needs, W.-K. Leung, M.J. Godfrey, A.J. Williamson, and W.M.C. Foulkes
      Phys. Rev. Lett. 77, 1099 (1996)

    161. Optimized wavefunctions for quantum Monte Carlo studies of atoms and solids
      A.J. Williamson, S.D. Kenny, G. Rajagopal, A.J. James, R.J. Needs, L.M. Fraser, W.M.C. Foulkes, and P. Maccallum
      Phys. Rev. B 53, 9640 (1996)

    162. Dynamics of sandpiles: the competing roles of grains and clusters
      A. Mehta, G.C. Barker, J.M. Luck, and R.J. Needs
      Physica A 224, 48 (1996)

    163. Charge transfer excitations in the cuprate superconductors
      Z. Dadachanji, R.W. Godby, R.J. Needs, and P.B. Littlewood
      Phys. Rev. B 52, 16204 (1995)

    164. First-principles pseudopotential study of the phase stability of III-V semiconductors; GaAs and AlAs
      A. Mujica, R.J. Needs, and A. Munoz
      Phys. Rev. B 52, 8881 (1995)

    165. Spin-orbit interaction triplet lifetime, and fine-structure splitting of excitons in highly porous silicon
      K.J. Nash, P.D.J. Calcott, L.T. Canham, and R.J. Needs
      Phys. Rev. B 51, 17698 (1995)

    166. Comment on "Metal-Ceramic Adhesion and the Harris Functional"
      M.W. Finnis, R.J. Needs, and U. Schonberger
      Phys. Rev. Lett. (Comments) 74, 3083 (1995)

    167. First-principles pseudopotential study of the structural phases of silicon
      R.J. Needs and A. Mujica
      Phys. Rev. B 51, 9652 (1995)

    168. Space-time method for ab initio calculations of self-energies and dielectric response of solids
      H.N. Rojas, R.W. Godby, and R.J. Needs
      Phys. Rev. Lett. 74, 1827 (1995)

    169. GW self-energy calculations of carrier-induced band gap narrowing in n-type silicon
      A. Oschlies, R.W. Godby, and R.J. Needs
      Phys. Rev. B 51, 1527 (1995)

    170. Variational and diffusion quantum Monte Carlo calculations at non-zero wavevectors: theory and application to
      diamond-structure germanium

      G. Rajagopal, R.J. Needs, A. James, S. Kenny, and W.M.C. Foulkes
      Phys. Rev. B 51, 10591 (1995)

    171. Relativistic corrections to atomic energies from quantum Monte Carlo calculations
      S.D. Kenny, G. Rajagopal, and R.J. Needs
      Phys. Rev. A 51, 1898 (1995)

    172. First-principles study of the electronic properties of silicon quantum wires
      R.J. Needs, A.J. Read, K.J. Nash, S. Bhattarcharjee, A. Qteish, L.T. Canham, and P.D.J. Calcott
      Physica A 207, 411 (1994)

    173. Theory of field ionization
      S.C. Lam and R.J. Needs
      Appl. Surf. Sci. 76/77, 61 (1994)

    174. Photoluminescence mechanisms in porous silicon
      K.J. Nash, P.D.J. Calcott, L.T. Canham, A.G. Cullis, M.J. Kane, R.J. Needs, S. Bhattacharjee, A.J. Read, and A. Qteish
      Proceedings of the 22nd International Conference on the Physics of Semiconductors, Vancouver (1994)

    175. Ab-initio pseudopotential calculations of the valence band offset at HgTe/CdTe, HgTe/InSb and CdTe/InSb interfaces:
      transitivity and orientation dependence

      A. Qteish and R.J. Needs
      Computational Materials Science 2, 395 (1994)

    176. Polarization, structural and electronic properties of SiC polytypes
      A. Qteish, R.J. Needs, and V. Heine
      Computational Materials Science 2, 389 (1994)

    177. Bandstructure effecs in the dynamic response of aluminium
      N.E. Maddocks, R.W. Godby, and R.J. Needs
      Europhys. Lett. 27, 681 (1994)

    178. First-principles calculations of band-edge electronic states of silicon quantum wires
      R.J. Needs, S. Bhattacharjee, K.J. Nash, A. Qteish, A.J. Read, and L.T. Canham
      Phys. Rev. B 50, 14223 (1994)

    179. Ab initio calculations of the dynamic response of beryllium
      N.E. Maddocks, R.W. Godby, and R.J. Needs
      Phys. Rev. B (Rapid Communications) 49, 8502 (1994)

    180. First-principles study of the effects of interface structure on the Schottky barrier height of the Al/GaAs(110) interface
      R.J. Needs, J.P.A. Charlesworth, and R.W. Godby
      Europhys. Lett. 25, 31 (1994)

    181. Quantum Monte Carlo calculations for solids using special k-points methods
      G. Rajagopal, R.J. Needs, S. Kenny, W.M.C. Foulkes, and A. James
      Phys. Rev. Lett. 73, 1959 (1994)

    182. An optimised Ewald method for long-ranged potentials
      G. Rajagopal and R.J. Needs
      J. Comput. Phys. 115, 399 (1994)

    183. Valence band offset transtitivity and interface states at HgTe/CdTe, HgTe/InSb and CdTe/InSb interfaces
      A. Qteish and R.J. Needs
      Phys. Rev. B 47, 3714 (1993)

    184. First-principles calculations of many-body band-gap narrowing at an Al/GaAs(110) interface
      J.P.A. Charlesworth, R.W. Godby, and R.J. Needs
      Phys. Rev. Lett. 70, 1685 (1993)

    185. Model-potential calculations of tunnelling rate-constants for the field-ion microscope
      S.C. Lam and R.J. Needs
      J. Phys.: Condensed Matter 5, 1195 (1993)

    186. Free energy and entropy of diffusion by Ab Initio molecular dynamics: alkali ions in silicon
      V. Milman, M.C. Payne, V. Heine, R.J. Needs, J.S. Lin, and M.H. Lee
      Phys. Rev. Lett. 70, 2928 (1993)

    187. Imaging atoms in the field-ion microscope; tunnelling calculations using realistic potentials
      S.C. Lam and R.J. Needs
      Phys. Rev. B 48, 14698 (1993)

    188. First-principles calculations of the screening of electric fields at the aluminium (111) and (110) surfaces
      S.C. Lam and R.J. Needs
      J. Phys.: Condensed Matter 5, 2101 (1993)

    189. First-principles calculations of the structural properties, stability and band structure of complex tetrahedral phases
      of germanium: ST12 and BC8

      A. Mujica and R.J. Needs
      Phys. Rev. B 48, 17010 (1993)

    190. Comment on "Should all surfaces be reconstructed ?"
      R.J. Needs
      Phys. Rev. Lett. (Comments) 71, 460 (1993)

    191. Friction in vibrated powders - a mechanism for memory
      A. Mehta and R.J. Needs
      Trans. I. Chem. E. 71 A3, 245 (1993)

    192. Structural and electronic properties of SiC polytypes
      A. Qteish, V. Heine, and R.J. Needs
      Physica B 185, 366 (1993)

    193. Dynamics and structural relaxation in powders
      A. Mehta, G.C. Barker, and R.J. Needs
      In "Powders and Grains '93'", ed. C. Thornton, (A.A. Balkema, Rotterdam, 1993) p. 233

    194. Energies of atoms and solids within the local-density approximation
      B. Farid and R.J. Needs
      Phys. Rev. B 45, 1067 (1992)

    195. Improved model-solid theory calculations for valence band offsets at semiconductor-semiconductor interfaces
      A. Qteish and R.J. Needs
      Phys. Rev. B 45, 1317 (1992)

    196. Polarization, band lineups and stability of SiC polytypes
      A. Qteish, V. Heine, and R.J. Needs
      Phys. Rev. B 45, 6534 (1992)

    197. Theory of the effects of image potentials on tunnelling in the field-ion microscope
      S.C. Lam and R.J. Needs
      Surf. Sci. 271, 376 (1992)

    198. The Langevin dynamics of vibrated powders
      A. Mehta, R.J. Needs, and S. Dattagupta
      J. Stat. Phys. 68 5/6, 1131 (1992)

    199. Green's function quantum Monte Carlo study of a jellium surface
      X.-P. Li, R.J. Needs, R.M. Martin, and D.M. Ceperley
      Phys. Rev. B 45, 6124 (1992)

    200. First-principles self-energy calculations of carrier-induced band gap narrowing in silicon
      A. Oschlies, R.W. Godby, and R.J. Needs
      Phys. Rev. B (Rapid Communications) 45, 13741 (1992)

    201. Electronic charge displacement around a stacking fault boundary in SiC polytypes
      A. Qteish, V. Heine, and R.J. Needs
      Phys. Rev. B 45, 6376 (1992)

    202. Optimized norm-conserving pseudopotentials
      G. Kresse, J. Hafner, and R.J. Needs
      J. Phys.: Condensed Matter 4, 7451 (1992)

    203. First-principles calculations of the electronic properties of silicon quantum wires
      A.J. Read, R.J. Needs, K.J. Nash, L.T. Canham, P.D.J. Calcott, and A. Qteish
      Phys. Rev. Lett. 69, 1232 (1992), Erratum Phys. Rev. Lett. 70, 2050 (1993)

    204. Calculations of ionization rate-constants in the field-ion microscope
      S.C. Lam and R.J. Needs
      Surf. Sci. 277, 359 (1992)

    205. Field-ion microscope tunnelling calculations for the aluminium (111) and (110) surfaces
      S.C. Lam and R.J. Needs
      Surf. Sci. 277, 173 (1992)

    206. A computational study into the origin of SiC polytypes
      V. Heine, C. Cheng, and R.J. Needs
      Materials Science and Engineering B 11, 55 (1992)

    207. Electronic excitation energies in Schottky barriers
      J.P.A. Charlesworth, R.W. Godby, R.J. Needs, and L.J. Sham
      Materials Science and Engineering B 14, 262 (1992)

    208. The origin of polytypes in SiC and ZnS
      V. Heine, C. Cheng, G.E. Engel, and R.J. Needs
      In "Wide Band-Gap Semiconductors", ed. T.D. Moustakas, J.I. Pankove and Y. Hamakawa
      MRS Symposium Proceedings Vol. 242, Materials Research Society, Pittsburgh (1992)

    209. Pseudopotential calculations of the valence band offsets at the ZnSe/Ge, ZnSe/GaAs and GaAs/Ge (110) interfaces:
      effects of the Ga and Zn 3d-electrons

      A. Qteish and R.J. Needs
      Phys. Rev. B 43, 4229 (1991)

    210. A statistical theory of entangled lattice polymers
      A. Mehta, R.J. Needs, and D.J. Thouless
      Europhys. Lett. 14, 113 (1991)

    211. The surface energy and stress of Pb (111) and (110) surfaces
      M. Mansfield and R.J. Needs
      Phys. Rev. B 43, 8829 (1991)

    212. On the valence band offset controversy in HgTe/CdTe (110) superlattices
      A. Qteish and R.J. Needs
      J. Phys.: Condensed Matter 3, 617 (1991)

    213. Calculating optical matrix elements with non-local pseudopotentials
      A.J. Read and R.J. Needs
      Phys. Rev. B 44, 13071 (1991)

    214. Theory of surface stress and surface reconstruction
      R.J. Needs, M.J. Godfrey, and M. Mansfield
      Surf. Sci. 242, 215 (1991)

    215. Total energy calculations and related studies on SiC and ZnS polytypes
      C. Cheng, V. Heine, R.J. Needs, G.E. Engel, and I.L. Jones
      Proceedings of the 20th International Symposium on Electronic Structure of Solids
      ed. P. Ziesche, Nova Science Publishing Inc., New York, 67 (1991)

    216. The preference of silicon carbide for growth in the metastable cubic form
      V. Heine, C. Cheng, and R.J. Needs
      J. Am. Ceram. Soc. 74, 2630 (1991)

    217. Ab initio static and dynamical simulations: application to diffusion
      V. Milman, M.C. Payne, V. Heine, R.J. Needs, and J.S. Lin
      Proceedings of the APS 1991 Topical Conference on Shock Compression of Condensed Matter
      Williamsburg VA, USA, ed. S.C. Schmidt, R.D. Dick, J.W. Forbes and D.G. Tasker, 1991

    218. A pseudopotential total energy study of impurity-promoted intergranular embrittlement
      L. Goodwin, R.J. Needs, and V. Heine
      J. Phys.: Condensed Matter 2, 351 (1990)

    219. Total energy calculations on zinc sulphide polytypes
      G.E. Engel and R.J. Needs
      J. Phys.: Condensed Matter 2, 367 (1990)

    220. Application of the Frenkel-Kontorova model to surface reconstructions
      M. Mansfield and R.J. Needs
      J. Phys.: Condensed Matter 2, 2361 (1990)

    221. Atomic relaxation in silicon carbide polytypes
      C. Cheng, V. Heine, and R.J. Needs
      J. Phys.: Condensed Matter 2, 5115 (1990)

    222. A new and efficient scheme for first-principles calculations of phonon spectra
      R.D. King-Smith and R.J. Needs
      J. Phys.: Condensed Matter 2, 3431 (1990)

    223. Calculations of the structural properties of cubic zinc sulphide
      G.E. Engel and R.J. Needs
      Phys. Rev. B 41, 7876 (1990)

    224. Calculations of the electronic structure of highly strained GaAs-GaSb heterostructures
      A. Qteish and R.J. Needs
      Phys. Rev. B 42, 3044 (1990)

    225. Boundary-boundary interactions and the origin of silicon carbide polytypes
      C. Cheng, V. Heine, and R.J. Needs
      Europhys. Lett. 12, 69 (1990)

    226. The surface stress of aluminium and jellium
      R.J. Needs and M.J. Godfrey
      Phys. Rev. B. 42, 10933 (1990)

    227. Total energy calculations of dimer reconstructions on the silicon (001) surface
      N. Roberts and R.J. Needs
      Surf. Sci. 236, 112 (1990)

    228. Tailoring materials for quantum wells: band offsets at (001)-oriented GaAs/(AlAs)n(GaAs)m interfaces
      K. Karlsson, R.J. Needs, A. Qteish, and R.W. Godby
      J. Phys.: Condensed Matter 2, 5265 (1990)

    229. Band structures for excited state spectroscopies
      R.W. Godby and R.J. Needs
      Physica Scripta T31, 227 (1990)

    230. The temperature dependence of the indirect band gap of silicon: theory and first-principles calculation
      R.D. King-Smith and R.J. Needs
      20th International conference on the Physics of Semiconductors,
      ed. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, 1755, (1990)

    231. A many-body approach to calculating ground-state total energies of semiconductors
      B. Farid, R.W. Godby, and R.J. Needs, 20th International conference on the Physics of Semiconductors,
      ed. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, 1759, (1990)

    232. Exchange and correlation in electronic structure calculations
      J.P.A. Charlesworth, A. Oschlies, R.W. Godby, R.J. Needs, and L.J. Sham
      20th International conference on the Physics of Semiconductors,
      ed. E.M. Anastassakis and J.D. Joannopoulos, World Scientific, 1723, (1990)

    233. Exchange and correlation in density-functional theory and quasiparticle theory
      R.W. Godby, R.J. Needs, and B. Farid
      Int. J. Quantum Chemistry: Quantum Chemistry Symposium 24, 681 (1990)

    234. Materials under the mathematical microscope
      R.W. Godby, R.J. Needs, and M.C. Payne
      Physics World 3, 39 (1990)

    235. Metal-insulator transition in Kohn-Sham theory and quasiparticle theory
      R.W. Godby and R.J. Needs
      Phys. Rev. Lett. 62, 1169 (1989)

    236. Cleavage and shear stresses in impurity promoted embrittlement
      L. Goodwin, R.J. Needs, and V. Heine
      Europhys. Lett. 9, 551 (1989)

    237. Total energy calculations of missing dimer reconstructions on the silicon (001) surface
      N. Roberts and R.J. Needs
      J. Phys.: Condensed Matter 1, 3139 (1989)

    238. Calculations of the surface stress tensor and surface energy of the (111) surfaces of iridium, platinum and gold
      R.J. Needs and M. Mansfield
      J. Phys.: Condensed Matter 1, 7555 (1989)

    239. Tests of the Harris energy functional
      A.J. Read and R.J. Needs
      J. Phys.: Condensed Matter 1, 7565 (1989)

    240. A first-principles calculation of the temperature dependence of the indirect band gap of silicon
      R.D. King-Smith, R.J. Needs, V. Heine, and M.J. Hodgson
      Europhys. Lett. 10, 569 (1989)

    241. Total energy and stress of metal and semiconductor surfaces
      M.C. Payne, N. Roberts, R.J. Needs, M. Needels, and J.D. Joannopoulos
      Surf. Sci. 211/212, 1 (1989)

    242. A theory of the origin of SiC polytypes
      C. Cheng, R.J. Needs, V. Heine, and I.L. Jones
      Phase Transitions 16/17, 263 (1989)

    243. Inter-layer interactions and the origin of SiC polytypes
      C. Cheng, R.J. Needs, and V. Heine
      J. Phys. C 21, 1049 (1988)

    244. Effect of impurity bonding on grain-boundary embrittlement
      L. Goodwin, R.J. Needs, and V. Heine
      Phys. Rev. Lett. 60, 2050 (1988)

    245. Revised results for the structural properties of arsenic
      R.J. Needs and R.M. Martin
      Phys. Rev. B 35, 9851 (1987)

    246. Calculations of the surface stress tensor at aluminium (111) and (110) surfaces
      R.J. Needs
      Phys. Rev. Lett. 58, 53 (1987)

    247. Confirmation of an ANNNI-like model for polytypism in SiC
      C. Cheng, R.J. Needs, V. Heine, and N. Churcher
      Europhys. Lett. 3, 475 (1987)

    248. Stability and electronic properties of complex structures of silicon and carbon under pressure: density-functional calculations
      R. Biswas, R.M. Martin, R.J. Needs, and O.H. Nielsen
      Phys. Rev. B 35, 9559 (1987)

    249. The origin and possible implications of surface stress on metals
      R.J. Needs and M.J. Godfrey
      Physica Scripta T19, 391 (1987)

    250. Total-energy calculations of the structural-properties of the group-V element arsenic
      R.J. Needs, R.M. Martin, and O.H. Nielsen
      Phys. Rev. B 33, 3778 (1986)

    251. Theoretical-study of the molecular-to-nonmolecular transformation of nitrogen at high pressures
      R.M. Martin and R.J. Needs
      Phys. Rev. B 34, 5082 (1986)

    252. High pressure simple hexagonal phase of silicon
      R.J. Needs and R.M. Martin
      Proceedings of the 17th International Conference on the Physics of Semiconductors,
      ed. J.D. Chadi and W.A. Harrison, Springer-Verlag (New York), 965 (1985)

    253. Computer simulation of the effect of primitive path length fluctuations in the reptation model
      R.J. Needs
      Macromolecules 17, 437 (1984)

    254. Complex tetrahedral structures of silicon and carbon under pressure
      R. Biswas, R.M. Martin, R.J. Needs, and O.H. Nielsen
      Phys. Rev. B 30, 3210 (1984)

    255. Transition from beta-tin to simple hexagonal silicon under pressure
      R.J. Needs and R.M. Martin
      Phys. Rev. B 30, 5390 (1984)

    256. Computer simulation of the dynamics of star molecules
      R.J. Needs and S.F. Edwards
      Macromolecules 16, 1492 (1983)

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    Richard Needs